#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pkx s VAL 3 N 0.00 3.28 -0.31 5.15 1.01 0.78 0.09 120.40 130.40 2pkx s VAL 3 Ca 0.00 -0.56 -0.13 0.00 0.00 0.00 0.00 61.98 61.28 2pkx s VAL 3 Cb 0.00 -2.43 -0.03 0.00 0.00 0.00 0.00 36.38 33.93 2pkx s VAL 3 CO 0.00 0.49 0.29 -0.22 0.00 0.00 0.00 175.10 175.66 2pkx s LEU 4 N 0.74 4.28 -0.23 3.92 2.96 -0.08 -0.79 118.68 129.48 2pkx s LEU 4 Ca -0.04 -0.13 -0.08 0.00 -0.22 0.00 0.00 54.13 53.66 2pkx s LEU 4 Cb -0.15 -2.25 -0.04 0.00 0.50 0.00 0.00 46.19 44.25 2pkx s LEU 4 CO 0.02 -0.21 0.10 -0.69 -1.32 0.00 0.00 176.35 174.25 2pkx s VAL 5 N 1.89 4.84 -0.27 1.68 1.01 0.70 0.30 120.40 130.54 2pkx s VAL 5 Ca 0.10 -0.00 0.03 0.00 0.00 0.00 0.00 61.98 62.11 2pkx s VAL 5 Cb -0.16 -3.24 0.07 0.00 0.00 0.00 0.00 36.38 33.05 2pkx s VAL 5 CO 0.11 0.37 -0.08 0.54 0.00 0.00 0.00 175.10 176.04 2pkx s VAL 6 N 1.05 2.19 -0.17 2.92 0.11 0.12 0.25 120.40 126.87 2pkx s VAL 6 Ca 0.05 -1.76 -0.09 0.00 -2.93 0.00 0.00 61.98 57.26 2pkx s VAL 6 Cb -0.14 -2.35 0.06 0.00 -1.53 0.00 0.00 36.38 32.42 2pkx s VAL 6 CO 0.04 -0.13 0.40 -0.70 -3.33 0.00 0.00 175.10 171.37 2pkx s GLU 7 N 1.07 0.37 0.04 1.54 2.56 -0.83 -0.24 118.70 123.19 2pkx s GLU 7 Ca -0.06 0.78 0.08 0.00 0.00 0.00 0.00 54.97 55.78 2pkx s GLU 7 Cb -0.20 -0.01 -0.23 0.00 2.00 0.00 0.00 34.13 35.70 2pkx s GLU 7 CO -0.06 -0.17 0.96 0.22 -0.56 0.00 0.00 175.26 175.66 2pkx h ASP 8 N 7.23 0.04 -3.57 -1.70 3.58 -1.84 -3.39 116.42 116.78 2pkx h ASP 8 Ca -0.35 -0.06 -0.56 0.00 0.42 0.00 0.00 57.03 56.47 2pkx h ASP 8 Cb 1.17 -0.01 -0.06 0.00 1.72 0.00 0.00 39.33 42.15 2pkx h ASP 8 CO 0.29 1.05 0.95 0.21 -2.88 0.00 0.00 179.24 178.86 2pkx s ASN 9 N -6.47 6.60 0.27 2.28 3.84 -1.26 -4.92 114.94 115.29 2pkx s ASN 9 Ca -0.03 0.62 -0.01 0.00 0.21 0.00 0.00 52.86 53.65 2pkx s ASN 9 Cb 0.09 -2.55 0.62 0.00 -0.55 0.00 0.00 41.25 38.86 2pkx s ASN 9 CO 0.83 -1.25 1.64 0.00 -2.79 0.00 0.00 177.10 175.52 2pkx h ALA 10 N 9.43 1.10 -0.35 1.71 0.00 -1.99 -0.76 119.26 128.39 2pkx h ALA 10 Ca -0.24 0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 2pkx h ALA 10 Cb 1.07 0.36 -0.01 0.00 0.00 0.00 0.00 17.79 19.21 2pkx h ALA 10 CO 1.11 -0.45 -0.03 1.25 0.00 0.00 0.00 179.25 181.13 2pkx h LEU 11 N 0.16 0.64 -0.28 0.00 5.85 -1.97 -0.78 115.31 118.92 2pkx h LEU 11 Ca 0.51 -0.33 -0.02 0.00 0.84 0.00 0.00 57.88 58.88 2pkx h LEU 11 Cb 0.98 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.82 2pkx h LEU 11 CO -0.67 0.82 0.11 0.25 -0.34 0.00 0.00 178.44 178.61 2pkx h LEU 12 N 0.45 0.39 -0.77 2.25 6.46 -1.90 -1.17 115.31 121.01 2pkx h LEU 12 Ca 0.10 -0.17 0.07 0.00 -0.12 0.00 0.00 57.88 57.76 2pkx h LEU 12 Cb 0.51 -0.10 -0.06 0.00 -0.73 0.00 0.00 40.66 40.27 2pkx h LEU 12 CO 0.02 0.45 0.45 -0.09 -0.62 0.00 0.00 178.44 178.66 2pkx h ARG 13 N 0.31 0.79 -0.11 1.25 2.43 -0.99 0.20 114.38 118.25 2pkx h ARG 13 Ca 0.09 -0.05 -0.13 0.00 -0.81 0.00 0.00 59.98 59.09 2pkx h ARG 13 Cb 0.18 -0.18 0.00 0.00 -0.42 0.00 0.00 29.97 29.56 2pkx h ARG 13 CO -0.01 0.52 -0.43 0.45 -1.51 0.00 0.00 179.97 179.00 2pkx h HIS 14 N 0.81 0.64 -0.43 2.20 3.86 -0.86 -2.16 115.15 119.22 2pkx h HIS 14 Ca 0.35 -0.27 0.08 0.00 -1.16 0.00 0.00 60.37 59.37 2pkx h HIS 14 Cb 0.22 -0.10 -0.08 0.00 1.06 0.00 0.00 27.41 28.51 2pkx h HIS 14 CO -0.06 1.03 -0.06 0.45 0.86 0.00 0.00 177.93 180.15 2pkx h HIS 15 N 0.07 -0.14 -0.30 2.45 3.86 -0.86 -0.94 115.15 119.29 2pkx h HIS 15 Ca -0.02 0.04 0.05 0.00 -1.16 0.00 0.00 60.37 59.27 2pkx h HIS 15 Cb 1.06 0.13 -0.05 0.00 1.06 0.00 0.00 27.41 29.62 2pkx h HIS 15 CO 0.11 -0.15 0.01 -0.07 0.86 0.00 0.00 177.93 178.70 2pkx h LEU 16 N 0.04 -0.09 -0.83 2.43 3.38 -0.52 -1.21 115.31 118.51 2pkx h LEU 16 Ca 0.21 0.06 -0.07 0.00 0.09 0.00 0.00 57.88 58.17 2pkx h LEU 16 Cb 0.32 0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.15 2pkx h LEU 16 CO -0.41 -0.01 0.11 0.50 0.09 0.00 0.00 178.44 178.72 2pkx h LYS 17 N 0.11 0.98 0.09 1.13 3.64 -0.91 -1.87 116.57 119.73 2pkx h LYS 17 Ca 0.15 -0.24 -0.28 0.00 -1.27 0.00 0.00 60.65 59.01 2pkx h LYS 17 Cb 0.19 -0.13 0.02 0.00 -0.41 0.00 0.00 32.23 31.90 2pkx h LYS 17 CO -0.23 0.90 -1.16 -0.24 -2.27 0.00 0.00 179.45 176.45 2pkx h VAL 18 N 0.93 1.35 -0.41 2.00 3.04 -0.75 -0.45 116.25 121.96 2pkx h VAL 18 Ca 0.19 -2.54 0.01 0.00 -1.01 0.00 0.00 66.70 63.34 2pkx h VAL 18 Cb 0.39 2.65 -0.02 0.00 -2.01 0.00 0.00 31.29 32.30 2pkx h VAL 18 CO 0.01 0.77 0.26 -0.61 -1.01 0.00 0.00 177.57 176.99 2pkx h GLN 19 N 0.24 0.52 -0.19 4.17 5.75 -1.12 0.39 115.11 124.86 2pkx h GLN 19 Ca -0.15 -0.03 -0.15 0.00 -0.15 0.00 0.00 58.65 58.17 2pkx h GLN 19 Cb 1.83 -0.12 -0.01 0.00 1.07 0.00 0.00 27.48 30.26 2pkx h GLN 19 CO 0.21 0.34 -0.50 0.82 -2.65 0.00 0.00 178.83 177.05 2pkx h ILE 20 N 0.53 1.32 -0.66 2.39 2.04 -1.33 -2.44 117.51 119.36 2pkx h ILE 20 Ca 0.15 -1.73 -0.03 0.00 1.00 0.00 0.00 64.86 64.25 2pkx h ILE 20 Cb -0.05 1.71 -0.03 0.00 -0.74 0.00 0.00 36.82 37.72 2pkx h ILE 20 CO -0.04 0.54 0.29 1.56 0.00 0.00 0.00 178.15 180.49 2pkx h GLN 21 N 0.42 0.98 0.00 2.37 4.20 -0.87 -2.51 115.11 119.69 2pkx h GLN 21 Ca 0.02 -0.16 -0.01 0.00 0.06 0.00 0.00 58.65 58.55 2pkx h GLN 21 Cb 1.03 -0.17 -0.00 0.00 0.30 0.00 0.00 27.48 28.64 2pkx h GLN 21 CO 0.09 0.80 -0.06 -0.44 -0.67 0.00 0.00 178.83 178.55 2pkx h ASP 22 N 0.93 0.00 -0.19 1.46 3.32 -0.67 -0.56 116.42 120.71 2pkx h ASP 22 Ca 0.22 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.27 2pkx h ASP 22 Cb 0.17 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.72 2pkx h ASP 22 CO -0.02 0.06 0.00 0.00 -1.72 0.00 0.00 179.24 177.56 2pkx n ALA 23 N -2.15 2.50 -0.11 3.45 0.00 -0.94 -4.91 120.51 118.35 2pkx n ALA 23 Ca -0.01 -0.43 0.00 0.00 0.00 0.00 0.00 53.44 53.00 2pkx n ALA 23 Cb 0.27 -1.06 0.00 0.00 0.00 0.00 0.00 19.45 18.66 2pkx n ALA 23 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2pkx n GLY 24 N 0.97 0.82 3.97 0.00 0.00 -0.22 -5.08 105.19 105.65 2pkx n GLY 24 Ca 0.12 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.93 2pkx n GLY 24 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2pkx s HIS 25 N -2.07 3.42 0.00 1.61 3.76 -0.97 -5.02 115.29 116.02 2pkx s HIS 25 Ca 0.00 -0.01 -0.15 0.00 -0.15 0.00 0.00 55.06 54.75 2pkx s HIS 25 Cb 0.00 -1.65 -0.06 0.00 1.11 0.00 0.00 32.58 31.99 2pkx s HIS 25 CO 0.00 0.36 0.42 -0.65 -0.85 0.00 0.00 174.74 174.02 2pkx s GLN 26 N -4.03 3.94 -0.06 1.40 -0.21 -1.26 -4.13 119.66 115.30 2pkx s GLN 26 Ca 0.36 0.44 0.02 0.00 0.02 0.00 0.00 55.36 56.19 2pkx s GLN 26 Cb -0.09 -3.22 0.01 0.00 1.00 0.00 0.00 33.01 30.71 2pkx s GLN 26 CO 0.30 0.69 -0.11 0.08 -2.12 0.00 0.00 175.29 174.12 2pkx s VAL 27 N -1.07 1.05 -0.15 1.09 1.01 -1.26 -0.15 120.40 120.92 2pkx s VAL 27 Ca 0.24 -0.43 -0.15 0.00 0.00 0.00 0.00 61.98 61.65 2pkx s VAL 27 Cb -0.17 -0.98 -0.05 0.00 0.00 0.00 0.00 36.38 35.19 2pkx s VAL 27 CO 0.14 0.34 0.34 -1.81 0.00 0.00 0.00 175.10 174.10 2pkx s ASP 28 N 0.73 6.50 -0.19 3.32 1.01 0.03 -4.97 116.67 123.11 2pkx s ASP 28 Ca -0.14 0.59 -0.01 0.00 0.71 0.00 0.00 52.55 53.70 2pkx s ASP 28 Cb -0.16 -2.21 0.01 0.00 1.01 0.00 0.00 42.92 41.57 2pkx s ASP 28 CO 0.03 0.08 -0.14 1.51 0.21 0.00 0.00 175.17 176.86 2pkx s ASP 29 N 0.48 3.62 0.06 0.27 -4.77 -1.26 -0.22 116.67 114.85 2pkx s ASP 29 Ca 0.19 -0.53 0.06 0.00 -3.30 0.00 0.00 52.55 48.97 2pkx s ASP 29 Cb -0.14 -1.58 -0.04 0.00 -1.09 0.00 0.00 42.92 40.08 2pkx s ASP 29 CO 0.05 0.01 -0.11 0.00 0.70 0.00 0.00 175.17 175.83 2pkx s ALA 30 N 1.26 2.90 -1.11 2.11 0.00 0.14 -4.99 121.76 122.07 2pkx s ALA 30 Ca 0.03 -1.16 0.20 0.00 0.00 0.00 0.00 51.96 51.03 2pkx s ALA 30 Cb -0.14 -0.94 -0.17 0.00 0.00 0.00 0.00 23.12 21.87 2pkx s ALA 30 CO -0.07 0.62 0.87 -0.85 0.00 0.00 0.00 175.76 176.33 2pkx n GLU 31 N 1.15 0.67 -3.93 0.00 0.28 -1.26 -1.97 120.64 115.57 2pkx n GLU 31 Ca -0.15 -0.18 -0.09 0.00 -0.16 0.00 0.00 57.16 56.58 2pkx n GLU 31 Cb 0.52 -1.43 -0.02 0.00 1.43 0.00 0.00 31.44 31.94 2pkx n GLU 31 CO 0.00 0.00 0.00 0.16 -0.16 0.00 0.00 177.13 177.13 2pkx s ASP 32 N -2.75 0.05 0.16 -1.84 1.47 -1.26 -4.12 116.67 108.37 2pkx s ASP 32 Ca 0.09 -0.98 -0.15 0.00 1.18 0.00 0.00 52.55 52.69 2pkx s ASP 32 Cb 0.15 0.70 0.08 0.00 -0.34 0.00 0.00 42.92 43.51 2pkx s ASP 32 CO 0.75 -1.35 1.77 0.00 0.68 0.00 0.00 175.17 177.03 2pkx h ALA 33 N 2.11 0.51 -0.40 2.11 0.00 -1.95 -0.24 119.26 121.40 2pkx h ALA 33 Ca -0.26 0.03 -0.10 0.00 0.00 0.00 0.00 54.91 54.58 2pkx h ALA 33 Cb 1.25 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 2pkx h ALA 33 CO 0.34 -0.18 -0.14 -0.22 0.00 0.00 0.00 179.25 179.05 2pkx h LYS 34 N 0.38 0.74 -0.22 0.00 3.64 -1.97 0.11 116.57 119.25 2pkx h LYS 34 Ca 0.18 -0.25 -0.07 0.00 -1.27 0.00 0.00 60.65 59.24 2pkx h LYS 34 Cb 0.11 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 31.86 2pkx h LYS 34 CO -0.15 0.84 -0.15 1.49 -2.27 0.00 0.00 179.45 179.21 2pkx h GLU 35 N 0.66 0.36 -0.48 1.90 4.81 -1.86 -1.29 114.58 118.69 2pkx h GLU 35 Ca 0.11 -0.10 -0.03 0.00 -0.13 0.00 0.00 59.36 59.21 2pkx h GLU 35 Cb 0.61 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.93 2pkx h GLU 35 CO 0.04 0.52 0.19 0.00 -0.73 0.00 0.00 179.01 179.02 2pkx h ALA 36 N 1.51 0.63 -0.45 2.92 0.00 0.81 -0.10 119.26 124.58 2pkx h ALA 36 Ca 0.06 -0.15 0.03 0.00 0.00 0.00 0.00 54.91 54.85 2pkx h ALA 36 Cb 0.47 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 2pkx h ALA 36 CO 0.03 0.24 0.30 -0.44 0.00 0.00 0.00 179.25 179.38 2pkx h ASP 37 N 0.64 0.42 0.81 0.00 3.32 -0.46 0.38 116.42 121.54 2pkx h ASP 37 Ca 0.16 -0.01 -0.04 0.00 0.02 0.00 0.00 57.03 57.17 2pkx h ASP 37 Cb 0.20 -0.10 0.01 0.00 0.22 0.00 0.00 39.33 39.66 2pkx h ASP 37 CO -0.01 0.29 -0.39 0.22 -1.72 0.00 0.00 179.24 177.63 2pkx h TYR 38 N 0.49 -1.01 -0.95 4.55 3.20 0.12 -2.13 116.97 121.23 2pkx h TYR 38 Ca 0.18 -0.02 0.05 0.00 3.14 0.00 0.00 58.73 62.07 2pkx h TYR 38 Cb 0.11 0.34 -0.06 0.00 1.54 0.00 0.00 36.73 38.66 2pkx h TYR 38 CO -0.00 -0.62 0.61 1.88 -1.64 0.00 0.00 178.16 178.39 2pkx h TYR 39 N -1.25 1.15 -0.26 -3.82 0.05 -0.96 -2.03 116.97 109.84 2pkx h TYR 39 Ca -0.11 0.03 0.05 0.00 0.05 0.00 0.00 58.73 58.75 2pkx h TYR 39 Cb 0.85 -0.38 -0.05 0.00 1.01 0.00 0.00 36.73 38.16 2pkx h TYR 39 CO -0.00 0.64 -0.04 1.25 -1.05 0.00 0.00 178.16 178.96 2pkx h LEU 40 N 1.16 -0.18 -1.02 3.88 5.85 -0.82 -2.16 115.31 122.02 2pkx h LEU 40 Ca 0.39 0.07 -0.10 0.00 0.84 0.00 0.00 57.88 59.08 2pkx h LEU 40 Cb 0.06 0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.22 2pkx h LEU 40 CO -0.14 -0.06 -0.43 0.78 -0.34 0.00 0.00 178.44 178.25 2pkx h ASN 41 N 0.03 0.14 0.36 1.25 2.35 -1.10 -3.21 115.58 115.39 2pkx h ASN 41 Ca 0.12 -0.06 -0.02 0.00 -0.55 0.00 0.00 56.30 55.80 2pkx h ASN 41 Cb 0.18 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.51 2pkx h ASN 41 CO -0.24 0.55 -0.17 -0.08 -1.65 0.00 0.00 177.43 175.84 2pkx h GLU 42 N 0.11 -0.46 -4.66 0.81 4.57 -0.94 -3.43 114.58 110.58 2pkx h GLU 42 Ca 0.01 0.03 -0.60 0.00 -1.18 0.00 0.00 59.36 57.62 2pkx h GLU 42 Cb 0.81 0.10 -0.36 0.00 -0.16 0.00 0.00 28.75 29.14 2pkx h GLU 42 CO 0.06 -0.31 -0.83 -1.01 -1.18 0.00 0.00 179.01 175.74 2pkx s HIS 43 N -3.10 2.11 -0.07 0.92 0.09 -0.85 -5.09 115.29 109.30 2pkx s HIS 43 Ca -0.07 -1.16 -0.30 0.00 -0.00 0.00 0.00 55.06 53.53 2pkx s HIS 43 Cb 0.01 -1.56 -0.08 0.00 -0.00 0.00 0.00 32.58 30.95 2pkx s HIS 43 CO 0.21 -0.64 2.05 -0.89 -0.00 0.00 0.00 174.74 175.48 2pkx n ILE 44 N 4.70 0.60 -1.53 0.60 2.08 -1.21 -4.44 119.36 120.15 2pkx n ILE 44 Ca -0.17 -0.24 -0.30 0.00 0.56 0.00 0.00 62.75 62.59 2pkx n ILE 44 Cb 0.50 -2.33 0.09 0.00 -0.75 0.00 0.00 39.64 37.14 2pkx n ILE 44 CO 0.00 0.00 0.00 -2.16 0.56 0.00 0.00 176.55 174.95 2pkx s PRO 45 N 5.10 2.21 0.16 0.38 0.04 -1.26 -4.95 135.00 136.68 2pkx s PRO 45 Ca 0.94 0.73 0.19 0.00 0.04 0.00 0.00 61.00 62.89 2pkx s PRO 45 Cb -0.44 -1.93 -0.03 0.00 0.04 0.00 0.00 34.50 32.14 2pkx s PRO 45 CO 0.41 -1.55 1.04 -0.44 0.04 0.00 0.00 177.00 176.50 2pkx h ASP 46 N -1.04 0.00 -4.58 6.66 3.32 -0.73 -3.47 116.42 116.58 2pkx h ASP 46 Ca -0.46 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.50 2pkx h ASP 46 Cb 1.26 0.00 -0.21 0.00 0.22 0.00 0.00 39.33 40.60 2pkx h ASP 46 CO 0.58 0.36 -0.07 -0.51 -1.72 0.00 0.00 179.24 177.88 2pkx s ILE 47 N -3.08 0.02 -0.02 0.35 -1.16 -1.12 -4.16 121.20 112.03 2pkx s ILE 47 Ca -0.00 -0.15 0.05 0.00 -0.51 0.00 0.00 60.65 60.04 2pkx s ILE 47 Cb 0.08 -0.77 -0.01 0.00 0.61 0.00 0.00 42.46 42.37 2pkx s ILE 47 CO 0.78 -0.08 -0.17 0.00 -2.81 0.00 0.00 174.94 172.66 2pkx s ALA 48 N -0.67 1.45 -0.26 1.50 0.00 -0.42 -0.91 121.76 122.46 2pkx s ALA 48 Ca -0.08 -0.74 -0.06 0.00 0.00 0.00 0.00 51.96 51.08 2pkx s ALA 48 Cb -0.03 -0.38 -0.01 0.00 0.00 0.00 0.00 23.12 22.69 2pkx s ALA 48 CO 0.05 0.35 0.05 0.42 0.00 0.00 0.00 175.76 176.62 2pkx s ILE 49 N -0.36 3.99 -0.17 0.00 1.01 0.15 -1.03 121.20 124.79 2pkx s ILE 49 Ca 0.06 -0.40 0.01 0.00 0.00 0.00 0.00 60.65 60.32 2pkx s ILE 49 Cb -0.07 -2.91 0.02 0.00 0.01 0.00 0.00 42.46 39.51 2pkx s ILE 49 CO -0.00 0.28 -0.17 -0.69 0.00 0.00 0.00 174.94 174.36 2pkx s VAL 50 N 1.55 1.83 0.31 2.92 1.01 0.15 0.13 120.40 128.31 2pkx s VAL 50 Ca 0.05 -0.83 -0.27 0.00 0.00 0.00 0.00 61.98 60.93 2pkx s VAL 50 Cb -0.15 -1.70 -0.09 0.00 0.00 0.00 0.00 36.38 34.43 2pkx s VAL 50 CO 0.02 0.47 0.98 -0.62 0.00 0.00 0.00 175.10 175.95 2pkx s ASP 51 N 1.38 7.29 0.15 3.32 -1.08 0.66 -0.34 116.67 128.04 2pkx s ASP 51 Ca 0.04 1.96 0.13 0.00 -0.52 0.00 0.00 52.55 54.16 2pkx s ASP 51 Cb -0.13 -2.59 -0.09 0.00 -1.46 0.00 0.00 42.92 38.64 2pkx s ASP 51 CO -0.12 -0.11 1.15 -0.07 0.52 0.00 0.00 175.17 176.55 2pkx h LEU 52 N 3.34 0.00 -5.99 -1.34 3.38 -1.51 -3.40 115.31 109.79 2pkx h LEU 52 Ca -0.47 0.00 -0.72 0.00 0.09 0.00 0.00 57.88 56.79 2pkx h LEU 52 Cb 1.20 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.89 2pkx h LEU 52 CO 0.65 0.70 2.99 0.61 0.09 0.00 0.00 178.44 183.48 2pkx n GLY 53 N 1.34 4.49 3.89 0.83 0.00 -1.26 -0.80 105.19 113.67 2pkx n GLY 53 Ca -0.04 -1.68 -0.34 0.00 0.00 0.00 0.00 46.02 43.96 2pkx n GLY 53 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2pkx s LEU 54 N 1.55 4.37 0.38 0.99 1.43 -1.26 -4.69 118.68 121.44 2pkx s LEU 54 Ca 0.48 0.50 0.20 0.00 -1.03 0.00 0.00 54.13 54.28 2pkx s LEU 54 Cb 0.14 -2.67 0.51 0.00 0.03 0.00 0.00 46.19 44.20 2pkx s LEU 54 CO -0.07 0.25 1.65 1.55 0.23 0.00 0.00 176.35 179.96 2pkx h PRO 55 N 3.92 0.00 0.50 1.29 0.13 -1.93 -3.31 132.00 132.61 2pkx h PRO 55 Ca -0.50 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.61 2pkx h PRO 55 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2pkx h PRO 55 CO 0.67 0.30 -0.24 0.22 -0.23 0.00 0.00 178.00 178.72 2pkx h ASP 56 N 0.00 -0.57 -3.11 1.44 1.82 -1.94 -3.48 116.42 110.58 2pkx h ASP 56 Ca -0.00 0.02 0.04 0.00 -0.39 0.00 0.00 57.03 56.70 2pkx h ASP 56 Cb 1.03 0.15 -0.23 0.00 0.68 0.00 0.00 39.33 40.96 2pkx h ASP 56 CO 0.04 -0.38 0.20 -0.70 -1.61 0.00 0.00 179.24 176.80 2pkx s GLU 57 N -4.27 0.62 0.52 0.28 2.12 -1.24 -5.02 118.70 111.70 2pkx s GLU 57 Ca -0.10 0.94 -0.21 0.00 0.36 0.00 0.00 54.97 55.96 2pkx s GLU 57 Cb 0.01 0.19 -0.08 0.00 0.26 0.00 0.00 34.13 34.52 2pkx s GLU 57 CO 0.30 -0.11 0.94 -3.47 -0.54 0.00 0.00 175.26 172.38 2pkx n ASP 58 N 3.52 0.80 -0.22 -1.70 2.03 -1.26 -4.31 116.55 115.40 2pkx n ASP 58 Ca -0.17 0.90 0.04 0.00 0.52 0.00 0.00 54.79 56.07 2pkx n ASP 58 Cb 0.57 -1.35 0.29 0.00 -0.72 0.00 0.00 41.12 39.91 2pkx n ASP 58 CO 0.00 0.00 0.00 1.23 -1.92 0.00 0.00 177.20 176.51 2pkx h GLY 59 N 0.92 1.08 0.96 0.27 0.00 -1.19 -1.40 103.07 103.72 2pkx h GLY 59 Ca -0.47 -0.36 0.01 0.00 0.00 0.00 0.00 47.33 46.51 2pkx h GLY 59 CO 0.53 0.29 0.12 1.41 0.00 0.00 0.00 176.54 178.89 2pkx h LEU 60 N 0.91 0.19 -0.60 3.11 4.07 -1.90 0.14 115.31 121.22 2pkx h LEU 60 Ca 0.32 0.00 0.09 0.00 0.08 0.00 0.00 57.88 58.37 2pkx h LEU 60 Cb 0.13 -0.04 -0.07 0.00 1.08 0.00 0.00 40.66 41.76 2pkx h LEU 60 CO -0.10 0.14 0.24 0.28 -1.08 0.00 0.00 178.44 177.92 2pkx h SER 61 N 0.24 0.27 0.06 -0.43 0.02 -1.87 0.19 113.55 112.03 2pkx h SER 61 Ca 0.08 0.07 -0.00 0.00 -0.84 0.00 0.00 61.79 61.10 2pkx h SER 61 Cb -0.01 0.04 -0.00 0.00 0.14 0.00 0.00 62.40 62.57 2pkx h SER 61 CO -0.03 0.16 -0.04 0.25 -1.14 0.00 0.00 176.83 176.03 2pkx h LEU 62 N 0.44 -0.11 -0.61 5.07 5.85 -0.79 -1.38 115.31 123.79 2pkx h LEU 62 Ca 0.30 0.01 0.01 0.00 0.84 0.00 0.00 57.88 59.03 2pkx h LEU 62 Cb 0.34 0.04 -0.03 0.00 0.37 0.00 0.00 40.66 41.37 2pkx h LEU 62 CO -0.28 -0.07 0.40 0.40 -0.34 0.00 0.00 178.44 178.55 2pkx h ILE 63 N -0.11 1.15 -0.65 4.05 1.08 -0.38 -1.05 117.51 121.61 2pkx h ILE 63 Ca -0.00 -0.28 -0.00 0.00 -0.39 0.00 0.00 64.86 64.19 2pkx h ILE 63 Cb 0.09 0.26 -0.03 0.00 -3.07 0.00 0.00 36.82 34.07 2pkx h ILE 63 CO -0.00 0.15 0.40 0.03 -0.69 0.00 0.00 178.15 178.04 2pkx h ARG 64 N 0.82 0.88 -0.06 2.37 3.08 -0.47 -0.16 114.38 120.83 2pkx h ARG 64 Ca 0.23 -0.07 -0.02 0.00 0.07 0.00 0.00 59.98 60.18 2pkx h ARG 64 Cb -0.08 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 29.78 2pkx h ARG 64 CO -0.05 0.62 -0.04 -0.09 -1.07 0.00 0.00 179.97 179.33 2pkx h ARG 65 N 0.88 0.13 -0.56 0.04 2.43 -1.01 -0.05 114.38 116.23 2pkx h ARG 65 Ca 0.23 -0.06 0.07 0.00 -0.81 0.00 0.00 59.98 59.42 2pkx h ARG 65 Cb -0.04 -0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 29.45 2pkx h ARG 65 CO -0.05 0.54 0.23 -1.49 -1.51 0.00 0.00 179.97 177.69 2pkx h TRP 66 N -0.27 0.41 -0.48 2.20 4.06 -0.97 -2.65 115.95 118.25 2pkx h TRP 66 Ca 0.01 0.03 -0.11 0.00 2.06 0.00 0.00 58.89 60.88 2pkx h TRP 66 Cb 0.50 -0.10 -0.02 0.00 -1.00 0.00 0.00 29.16 28.55 2pkx h TRP 66 CO 0.08 0.14 -0.14 0.00 -3.56 0.00 0.00 178.44 174.96 2pkx h ARG 67 N 0.43 0.90 0.00 0.49 2.47 -0.67 -1.61 114.38 116.39 2pkx h ARG 67 Ca 0.27 -0.33 0.00 0.00 -1.26 0.00 0.00 59.98 58.66 2pkx h ARG 67 Cb 0.28 -0.06 0.00 0.00 -1.65 0.00 0.00 29.97 28.55 2pkx h ARG 67 CO -0.25 0.98 0.00 -1.13 0.56 0.00 0.00 179.97 180.13 2pkx n SER 68 N -4.14 0.03 -1.28 7.04 3.41 -0.06 -0.42 113.62 118.19 2pkx n SER 68 Ca 0.01 0.51 0.05 0.00 -0.26 0.00 0.00 58.87 59.18 2pkx n SER 68 Cb 0.40 -0.51 0.29 0.00 -0.26 0.00 0.00 64.21 64.13 2pkx n SER 68 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 2pkx n ASN 69 N -1.53 4.28 -2.21 4.04 4.13 -0.66 -4.98 115.26 118.33 2pkx n ASN 69 Ca 0.04 -3.10 -0.18 0.00 1.68 0.00 0.00 54.58 53.02 2pkx n ASN 69 Cb 0.19 -0.61 -0.02 0.00 -1.54 0.00 0.00 39.78 37.79 2pkx n ASN 69 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87 2pkx n ASP 70 N -0.29 -5.09 -4.63 6.41 2.03 0.44 -4.95 116.55 110.47 2pkx n ASP 70 Ca 0.27 0.15 -0.43 0.00 0.52 0.00 0.00 54.79 55.30 2pkx n ASP 70 Cb 1.04 -4.33 -0.02 0.00 -0.72 0.00 0.00 41.12 37.09 2pkx n ASP 70 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 2pkx s VAL 71 N -2.80 3.87 -0.61 5.18 1.01 -0.84 -4.92 120.40 121.28 2pkx s VAL 71 Ca 0.00 0.98 0.07 0.00 0.00 0.00 0.00 61.98 63.03 2pkx s VAL 71 Cb 0.00 -3.87 0.19 0.00 0.00 0.00 0.00 36.38 32.70 2pkx s VAL 71 CO 0.00 -0.35 1.14 -1.54 0.00 0.00 0.00 175.10 174.35 2pkx n SER 72 N 8.07 2.54 -4.78 3.32 3.41 -1.26 -4.32 113.62 120.61 2pkx n SER 72 Ca 0.17 -1.96 -0.32 0.00 -0.26 0.00 0.00 58.87 56.50 2pkx n SER 72 Cb 0.46 -0.14 0.07 0.00 -0.26 0.00 0.00 64.21 64.33 2pkx n SER 72 CO 0.00 0.00 0.00 -1.48 -0.16 0.00 0.00 175.04 173.40 2pkx s LEU 73 N -0.98 3.18 0.28 1.04 0.05 -1.26 -4.98 118.68 116.01 2pkx s LEU 73 Ca 0.15 1.85 -0.29 0.00 0.05 0.00 0.00 54.13 55.88 2pkx s LEU 73 Cb 0.08 -4.53 -0.10 0.00 -2.05 0.00 0.00 46.19 39.59 2pkx s LEU 73 CO 0.10 -1.78 1.39 -2.84 -0.55 0.00 0.00 176.35 172.67 2pkx s PRO 74 N -4.62 4.29 -0.09 1.48 0.02 -1.26 -4.89 135.00 129.94 2pkx s PRO 74 Ca 0.63 2.27 0.02 0.00 0.02 0.00 0.00 61.00 63.94 2pkx s PRO 74 Cb -0.18 -3.10 0.01 0.00 0.02 0.00 0.00 34.50 31.26 2pkx s PRO 74 CO 0.50 -0.34 -0.13 0.42 -0.33 0.00 0.00 177.00 177.12 2pkx s ILE 75 N -0.41 1.29 -0.18 2.83 1.01 -1.26 -1.31 121.20 123.18 2pkx s ILE 75 Ca 0.56 -0.54 -0.03 0.00 0.00 0.00 0.00 60.65 60.64 2pkx s ILE 75 Cb -0.41 -1.19 -0.02 0.00 0.01 0.00 0.00 42.46 40.86 2pkx s ILE 75 CO 0.47 0.40 -0.06 -0.22 0.00 0.00 0.00 174.94 175.52 2pkx s LEU 76 N 0.87 2.96 -0.05 2.97 2.96 -0.20 -1.57 118.68 126.63 2pkx s LEU 76 Ca -0.10 -0.30 -0.11 0.00 -0.22 0.00 0.00 54.13 53.40 2pkx s LEU 76 Cb -0.15 -1.72 -0.05 0.00 0.50 0.00 0.00 46.19 44.77 2pkx s LEU 76 CO 0.01 0.08 0.29 -0.69 -1.32 0.00 0.00 176.35 174.72 2pkx s VAL 77 N 0.87 5.24 -0.13 1.68 1.01 0.44 -0.67 120.40 128.84 2pkx s VAL 77 Ca -0.01 0.53 -0.04 0.00 0.00 0.00 0.00 61.98 62.46 2pkx s VAL 77 Cb -0.15 -3.57 -0.03 0.00 0.00 0.00 0.00 36.38 32.63 2pkx s VAL 77 CO 0.01 0.58 0.00 -0.76 0.00 0.00 0.00 175.10 174.93 2pkx s LEU 78 N -1.12 3.51 -0.13 3.92 1.43 0.53 0.23 118.68 127.06 2pkx s LEU 78 Ca 0.21 0.03 -0.12 0.00 -1.03 0.00 0.00 54.13 53.22 2pkx s LEU 78 Cb -0.15 -1.84 0.03 0.00 0.03 0.00 0.00 46.19 44.27 2pkx s LEU 78 CO 0.10 0.26 0.35 0.28 0.23 0.00 0.00 176.35 177.57 2pkx s THR 79 N -0.18 0.00 0.08 5.49 -1.32 -0.80 -1.25 115.64 117.66 2pkx s THR 79 Ca 0.05 -0.01 -0.17 0.00 -1.21 0.00 0.00 61.69 60.35 2pkx s THR 79 Cb -0.13 -0.49 -0.10 0.00 -1.51 0.00 0.00 72.50 70.27 2pkx s THR 79 CO 0.02 -0.01 1.41 0.00 -2.21 0.00 0.00 174.62 173.83 2pkx h ALA 80 N 5.55 0.35 -2.60 11.08 0.00 -1.88 -1.06 119.26 130.70 2pkx h ALA 80 Ca -0.26 -0.36 -0.52 0.00 0.00 0.00 0.00 54.91 53.77 2pkx h ALA 80 Cb 1.19 -0.08 0.05 0.00 0.00 0.00 0.00 17.79 18.95 2pkx h ALA 80 CO 0.29 0.29 0.96 1.03 0.00 0.00 0.00 179.25 181.82 2pkx s ARG 81 N -4.41 4.17 0.00 0.00 0.52 -1.26 -4.66 118.95 113.32 2pkx s ARG 81 Ca -0.13 2.47 0.00 0.00 -0.52 0.00 0.00 55.73 57.55 2pkx s ARG 81 Cb 0.07 -3.20 0.00 0.00 0.52 0.00 0.00 34.95 32.34 2pkx s ARG 81 CO 0.79 -0.69 0.23 -0.85 0.02 0.00 0.00 175.30 174.80 2pkx n GLU 82 N 4.27 0.00 -0.69 3.54 0.28 -1.26 -4.82 120.64 121.95 2pkx n GLU 82 Ca 0.15 -0.23 -0.30 0.00 -0.16 0.00 0.00 57.16 56.62 2pkx n GLU 82 Cb 0.37 -0.46 0.19 0.00 1.43 0.00 0.00 31.44 32.98 2pkx n GLU 82 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 177.13 175.43 2pkx s SER 83 N 0.00 2.28 0.32 -1.84 1.04 -1.26 -4.86 113.70 109.39 2pkx s SER 83 Ca 0.00 1.88 0.10 0.00 0.48 0.00 0.00 55.95 58.41 2pkx s SER 83 Cb 0.00 -2.44 0.55 0.00 0.10 0.00 0.00 66.02 64.22 2pkx s SER 83 CO 0.00 -3.45 1.73 4.11 0.98 0.00 0.00 173.24 176.61 2pkx h TRP 84 N -2.11 0.10 -0.48 5.02 5.08 -2.00 -2.46 115.95 119.10 2pkx h TRP 84 Ca -0.50 -0.03 -0.13 0.00 1.08 0.00 0.00 58.89 59.31 2pkx h TRP 84 Cb 1.29 -0.02 -0.01 0.00 -3.00 0.00 0.00 29.16 27.42 2pkx h TRP 84 CO 0.41 0.51 -0.22 1.96 -1.28 0.00 0.00 178.44 179.83 2pkx h GLN 85 N 0.07 1.00 -0.30 0.12 7.50 -1.99 -1.44 115.11 120.07 2pkx h GLN 85 Ca 0.00 -0.43 0.05 0.00 0.50 0.00 0.00 58.65 58.77 2pkx h GLN 85 Cb 0.81 -0.03 -0.05 0.00 0.05 0.00 0.00 27.48 28.26 2pkx h GLN 85 CO 0.06 1.11 0.02 -0.44 -1.50 0.00 0.00 178.83 178.08 2pkx h ASP 86 N 0.86 -0.09 -0.65 1.46 3.32 -1.82 0.47 116.42 119.98 2pkx h ASP 86 Ca 0.11 0.06 0.01 0.00 0.02 0.00 0.00 57.03 57.23 2pkx h ASP 86 Cb 0.80 0.11 -0.03 0.00 0.22 0.00 0.00 39.33 40.42 2pkx h ASP 86 CO 0.07 -0.01 0.42 0.11 -1.72 0.00 0.00 179.24 178.11 2pkx h LYS 87 N 0.11 0.85 -0.31 3.56 1.57 -1.31 0.12 116.57 121.16 2pkx h LYS 87 Ca 0.14 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.86 2pkx h LYS 87 Cb 0.18 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.29 2pkx h LYS 87 CO -0.23 0.57 0.17 0.28 -0.57 0.00 0.00 179.45 179.68 2pkx h VAL 88 N 0.88 1.12 0.01 0.50 2.07 -0.80 -1.83 116.25 118.20 2pkx h VAL 88 Ca 0.24 -0.32 0.01 0.00 0.82 0.00 0.00 66.70 67.45 2pkx h VAL 88 Cb -0.09 0.77 -0.01 0.00 -1.52 0.00 0.00 31.29 30.44 2pkx h VAL 88 CO -0.05 0.13 -0.06 -0.08 0.02 0.00 0.00 177.57 177.53 2pkx h GLU 89 N 0.39 -0.10 -0.06 1.57 4.81 -0.52 0.25 114.58 120.92 2pkx h GLU 89 Ca 0.11 0.01 0.04 0.00 -0.13 0.00 0.00 59.36 59.38 2pkx h GLU 89 Cb 0.05 0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.41 2pkx h GLU 89 CO -0.02 -0.07 -0.20 0.28 -0.73 0.00 0.00 179.01 178.27 2pkx h VAL 90 N -0.11 0.51 -0.76 0.32 2.07 -0.70 0.17 116.25 117.76 2pkx h VAL 90 Ca 0.02 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.56 2pkx h VAL 90 Cb 0.13 0.51 -0.04 0.00 -1.52 0.00 0.00 31.29 30.37 2pkx h VAL 90 CO -0.05 0.00 0.50 -0.07 0.02 0.00 0.00 177.57 177.97 2pkx h LEU 91 N -0.29 0.84 -0.74 2.57 3.38 -1.16 -2.37 115.31 117.53 2pkx h LEU 91 Ca 0.08 -0.02 -0.06 0.00 0.09 0.00 0.00 57.88 57.97 2pkx h LEU 91 Cb 0.40 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 2pkx h LEU 91 CO -0.23 0.60 -0.31 -1.28 0.09 0.00 0.00 178.44 177.31 2pkx h SER 92 N 0.99 0.00 1.32 -0.43 0.87 0.18 -2.54 113.55 113.94 2pkx h SER 92 Ca 0.29 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.85 2pkx h SER 92 Cb -0.05 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.91 2pkx h SER 92 CO -0.07 0.31 0.00 0.00 -0.53 0.00 0.00 176.83 176.53 2pkx n ALA 93 N -2.23 2.20 0.00 6.23 0.00 -0.02 -4.89 120.51 121.81 2pkx n ALA 93 Ca 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.43 2pkx n ALA 93 Cb 0.53 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 18.52 2pkx n ALA 93 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2pkx n GLY 94 N 1.16 0.77 3.79 0.00 0.00 -0.96 -4.08 105.19 105.87 2pkx n GLY 94 Ca 0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.73 2pkx n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pkx s ALA 95 N -1.36 2.80 -0.15 4.61 0.00 -1.06 -4.79 121.76 121.80 2pkx s ALA 95 Ca 0.00 0.69 0.19 0.00 0.00 0.00 0.00 51.96 52.84 2pkx s ALA 95 Cb 0.00 -3.29 -0.13 0.00 0.00 0.00 0.00 23.12 19.70 2pkx s ALA 95 CO 0.00 -0.50 0.79 -0.25 0.00 0.00 0.00 175.76 175.81 2pkx n ASP 96 N -1.11 0.68 -3.70 0.00 8.00 -0.61 -4.40 116.55 115.42 2pkx n ASP 96 Ca 0.10 0.29 -0.03 0.00 0.71 0.00 0.00 54.79 55.86 2pkx n ASP 96 Cb 0.52 0.55 -0.01 0.00 -0.02 0.00 0.00 41.12 42.16 2pkx n ASP 96 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 2pkx s ASP 97 N -5.46 -0.17 0.00 -2.24 2.15 -1.13 -5.02 116.67 104.80 2pkx s ASP 97 Ca -0.03 -0.31 -0.14 0.00 0.43 0.00 0.00 52.55 52.50 2pkx s ASP 97 Cb 0.09 0.41 0.02 0.00 -0.30 0.00 0.00 42.92 43.15 2pkx s ASP 97 CO 0.82 -0.75 0.29 -0.72 -0.17 0.00 0.00 175.17 174.64 2pkx s TYR 98 N -3.10 -0.14 -0.06 -5.34 -0.85 -1.26 -0.42 117.35 106.18 2pkx s TYR 98 Ca 0.12 0.16 0.05 0.00 -0.52 0.00 0.00 57.07 56.88 2pkx s TYR 98 Cb -0.00 0.08 -0.00 0.00 0.38 0.00 0.00 41.96 42.42 2pkx s TYR 98 CO -0.00 -0.41 -0.21 0.54 -1.52 0.00 0.00 175.55 173.96 2pkx s VAL 99 N -1.62 1.72 0.29 -3.49 0.11 0.14 -4.87 120.40 112.67 2pkx s VAL 99 Ca -0.12 -0.87 -0.18 0.00 -2.93 0.00 0.00 61.98 57.88 2pkx s VAL 99 Cb -0.04 -1.48 -0.09 0.00 -1.53 0.00 0.00 36.38 33.24 2pkx s VAL 99 CO 0.02 0.49 0.76 0.42 -3.33 0.00 0.00 175.10 173.46 2pkx s THR 100 N 0.06 4.58 0.08 5.04 -4.23 -1.26 -1.90 115.64 118.01 2pkx s THR 100 Ca -0.07 1.20 -0.04 0.00 -1.18 0.00 0.00 61.69 61.60 2pkx s THR 100 Cb -0.14 -3.75 -0.05 0.00 1.34 0.00 0.00 72.50 69.91 2pkx s THR 100 CO 0.04 0.00 0.31 -0.54 -0.54 0.00 0.00 174.62 173.89 2pkx s LYS 101 N -2.49 3.57 0.47 3.99 1.02 -0.40 -3.72 119.74 122.18 2pkx s LYS 101 Ca 0.50 -0.16 -0.22 0.00 0.02 0.00 0.00 55.97 56.11 2pkx s LYS 101 Cb -0.14 -2.96 -0.07 0.00 -0.52 0.00 0.00 37.83 34.14 2pkx s LYS 101 CO 0.19 0.56 1.12 -1.25 -0.92 0.00 0.00 175.35 175.05 2pkx s PRO 102 N -2.34 3.73 0.11 -1.68 0.04 -1.26 -4.84 135.00 128.77 2pkx s PRO 102 Ca 0.35 1.65 0.05 0.00 0.04 0.00 0.00 61.00 63.09 2pkx s PRO 102 Cb -0.13 -2.30 -0.04 0.00 0.04 0.00 0.00 34.50 32.08 2pkx s PRO 102 CO 0.23 -0.54 -0.12 -0.59 0.04 0.00 0.00 177.00 176.02 2pkx s PHE 103 N -1.66 1.21 0.34 0.56 -0.12 -1.24 -5.13 117.98 111.93 2pkx s PHE 103 Ca 0.65 -0.62 -0.25 0.00 -0.05 0.00 0.00 56.93 56.66 2pkx s PHE 103 Cb -0.25 -0.64 -0.10 0.00 -0.63 0.00 0.00 43.02 41.39 2pkx s PHE 103 CO 0.30 0.07 0.94 -3.38 -0.05 0.00 0.00 175.22 173.10 2pkx s HIS 104 N -2.39 3.61 0.40 3.49 0.00 -1.26 -4.98 115.29 114.16 2pkx s HIS 104 Ca 0.08 1.74 0.15 0.00 -3.00 0.00 0.00 55.06 54.02 2pkx s HIS 104 Cb -0.03 -2.90 0.90 0.00 -4.00 0.00 0.00 32.58 26.54 2pkx s HIS 104 CO 0.01 0.15 1.91 0.97 -1.00 0.00 0.00 174.74 176.78 2pkx h ILE 105 N 2.46 1.15 0.00 -5.38 2.10 -2.01 -2.13 117.51 113.70 2pkx h ILE 105 Ca -0.47 -0.94 -0.00 0.00 1.08 0.00 0.00 64.86 64.52 2pkx h ILE 105 Cb 1.19 1.52 -0.00 0.00 -1.09 0.00 0.00 36.82 38.43 2pkx h ILE 105 CO 0.64 0.27 -0.01 -0.33 -1.08 0.00 0.00 178.15 177.63 2pkx h GLU 106 N 0.00 0.00 -0.22 2.19 5.08 -2.04 -2.88 114.58 116.71 2pkx h GLU 106 Ca -0.00 0.00 -0.19 0.00 -1.00 0.00 0.00 59.36 58.17 2pkx h GLU 106 Cb 0.49 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.75 2pkx h GLU 106 CO 0.04 0.01 -0.59 1.49 -1.00 0.00 0.00 179.01 178.96 2pkx h GLU 107 N 0.00 0.79 -1.36 2.33 4.81 -1.78 -2.24 114.58 117.14 2pkx h GLU 107 Ca -0.00 -0.55 0.00 0.00 -0.13 0.00 0.00 59.36 58.68 2pkx h GLU 107 Cb 0.25 0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.71 2pkx h GLU 107 CO 0.00 1.18 0.00 0.28 -0.73 0.00 0.00 179.01 179.74 2pkx n VAL 108 N -4.04 0.30 0.00 0.32 0.31 -1.09 -1.62 118.33 112.51 2pkx n VAL 108 Ca -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.27 2pkx n VAL 108 Cb 0.65 -0.58 0.00 0.00 -0.91 0.00 0.00 33.84 32.99 2pkx n VAL 108 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2pkx n ALA 110 N 0.70 0.00 0.05 3.52 0.00 -0.84 -4.54 120.51 119.40 2pkx n ALA 110 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2pkx n ALA 110 Cb 0.17 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.62 2pkx n ALA 110 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2pkx n ARG 111 N 0.00 0.05 0.00 0.00 3.00 -0.64 -1.88 116.66 117.19 2pkx n ARG 111 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.84 2pkx n ARG 111 Cb 0.00 -1.16 0.00 0.00 0.00 0.00 0.00 32.46 31.30 2pkx n ARG 111 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.63 178.67 2pkx n GLN 113 N 0.63 0.00 -0.16 5.56 6.02 -1.26 -1.88 117.38 126.29 2pkx n GLN 113 Ca 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 57.00 56.97 2pkx n GLN 113 Cb 0.02 0.00 0.20 0.00 1.02 0.00 0.00 30.24 31.47 2pkx n GLN 113 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2pkx h ALA 114 N 0.00 1.26 0.00 -1.58 0.00 -1.77 0.17 119.26 117.35 2pkx h ALA 114 Ca 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.74 2pkx h ALA 114 Cb 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.55 2pkx h ALA 114 CO 0.00 0.54 0.00 1.28 0.00 0.00 0.00 179.25 181.07 2pkx n LEU 115 N -4.31 1.82 0.00 0.00 4.77 -0.79 -2.21 117.00 116.29 2pkx n LEU 115 Ca 0.05 -0.90 0.00 0.00 -0.03 0.00 0.00 56.01 55.13 2pkx n LEU 115 Cb 0.18 -0.32 0.00 0.00 -2.33 0.00 0.00 43.42 40.95 2pkx n LEU 115 CO 0.39 0.31 0.00 -1.14 -1.33 0.00 0.00 177.39 175.62 2pkx n ARG 117 N 0.80 0.00 0.25 3.23 0.63 0.61 -0.47 116.66 121.71 2pkx n ARG 117 Ca 0.00 0.00 -0.16 0.00 -0.92 0.00 0.00 57.85 56.77 2pkx n ARG 117 Cb 0.28 0.00 -0.08 0.00 0.45 0.00 0.00 32.46 33.12 2pkx n ARG 117 CO 0.00 0.00 0.00 -0.09 -2.51 0.00 0.00 177.63 175.03 2pkx h ARG 118 N 0.00 -0.73 -0.24 -0.14 9.65 -1.70 -3.29 114.38 117.93 2pkx h ARG 118 Ca 0.00 0.05 0.06 0.00 -1.10 0.00 0.00 59.98 58.99 2pkx h ARG 118 Cb 0.00 0.17 -0.07 0.00 -1.39 0.00 0.00 29.97 28.67 2pkx h ARG 118 CO 0.00 -0.49 -0.27 -0.97 2.80 0.00 0.00 179.97 181.04 2pkx h ASN 119 N -0.76 -0.87 -0.02 -3.80 -0.00 -1.04 -3.55 115.58 105.54 2pkx h ASN 119 Ca -0.04 0.15 0.00 0.00 -0.00 0.00 0.00 56.30 56.41 2pkx h ASN 119 Cb 0.66 0.40 0.00 0.00 -0.00 0.00 0.00 38.32 39.38 2pkx h ASN 119 CO -0.02 -0.30 0.00 -1.54 -0.00 0.00 0.00 177.43 175.57